N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C14H18ClNO — CID 104854320

IUPACN-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(Cl)ccc1CNC1CC2CCC1O2
InChIInChI=1S/C14H18ClNO/c1-9-6-11(15)3-2-10(9)8-16-13-7-12-4-5-14(13)17-12/h2-3,6,12-14,16H,4-5,7-8H2,1H3
InChIKeyGBRMKZHWGOFVOL-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.06
Rot. Bonds3

About N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 104854320) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID104854320
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(Cl)ccc1CNC1CC2CCC1O2
InChIInChI=1S/C14H18ClNO/c1-9-6-11(15)3-2-10(9)8-16-13-7-12-4-5-14(13)17-12/h2-3,6,12-14,16H,4-5,7-8H2,1H3
InChIKeyGBRMKZHWGOFVOL-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 104854320) is N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Cc1cc(Cl)ccc1CNC1CC2CCC1O2.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is GBRMKZHWGOFVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9-6-11(15)3-2-10(9)8-16-13-7-12-4-5-14(13)17-12/h2-3,6,12-14,16H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 251.76 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 104854320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).